A Perturbation Scheme for Spherical Arrangements with Application to Molecular Modeling

We describe a software package for computing and manipulating the subdivision of a sphere by a collection of (not necessarily great) circles and for computing the boundary surface of the union of spheres. We present problems that arise in the implementation of the software and the solutions that we have found for them. At the core of the paper is a novel perturbation scheme to overcome degeneracies and precision problems in computing spherical arrangements while using floating point arithmetic. The scheme is relatively simple, it balances between the efficiency of computation and the magnitude of the perturbation, and it performs well in practice. In one O(n) time pass through the data, it perturbs the inputs necessary to insure no potential degeneracies and then passes the perturbed inputs on to the geometric algorithm. We report and discuss experimental results. Our package is a major component in a larger package aimed to support geometric queries on molecular models; it is currently employed by chemists working in "rational drug design." The spherical subdivisions are used to construct a geometric model of a molecule where each sphere represents an atom. We also give an overview of the molecular modeling package and detail additional features and implementation issues.

Trajectory Mapping ("TM''): A New Non-Metric Scaling Technique

Trajectory Mapping "TM'' is a new scaling technique designed to recover the parameterizations, axes, and paths used to traverse a feature space. Unlike Multidimensional Scaling (MDS), there is no assumption that the space is homogenous or metric. Although some metric ordering information is obtained with TM, the main output is the feature parameterizations that partition the given domain of object samples into different categories. Following an introductory example, the technique is further illustrated using first a set of colors and then a collection of textures taken from Brodatz (1966).

Column switching-back flushing technique for the analysis of aromatic compounds in gasoline

A simple method, based on the technique of capillary column switching-back flushing, has been developed for the detailed analysis of aromatic compounds in gasoline. The sample was first separated on a 30-m long OV-2330 polar precolumn and then backflushed onto a nonpolar analytical column. The early eluting components from the precolumn and the components of interest (aromatic compounds plus heavier compounds) eluting from the analytical column are all directed to the same flame ionization detection system through a T piece, which permits the quantitative analysis of aromatic hydrocarbons in gasoline by a normalization method using correcting factors. The switching time window of the method is +/-5 s, resulting in easier operation and higher reliability. The reproducibility of the quantitative analysis was less than or equal to3% RSD for real gasoline samples. (C) 2002 Elsevier Science B.V. All rights reserved.

Redox cycling of Ni-YSZ anode investigated by TPR technique

Effect of redox cycling on a Ni-YSZ anode prepared from 50 wt.% NiO and 50 wt.% YSZ was investigated by using temperature-programmed reduction (TPR), XRD and SEM techniques. XRD results showed that NiO was formed during re-oxidation. Both the XRD and TPR results depicted that the conversion of nickel to NiO depended on the re-oxidation temperature. The oxidation of Ni to NiO occurred quickly in the initial several minutes and then reached a quasi equilibrium. The TPR profiles tracing the redox cycling showed that it brought continuous changes in the NiO micro-structure at 800 degrees C, whereas at 600 degrees C it had only little effects on the reduction of NiO. Re-oxidation resulted in the formation of spongy aggregates of NiO crystallites. Redox cycling at 800 degrees C led to a continuous decrease in the primary crystallite size of NiO and a high dispersion of the Ni particles. A continuous expansion of the slice sample was observed in both of the oxidized and reduced states during the redox cycling at 800 degrees C, whereas this process did not occur during the redox cycling at 600 degrees C. (c) 2005 Elsevier B.V All rights reserved.

Critical incident technique and explicitation interviewing in studies of information behavior

Urquhart, C., Light, A., Thomas, R., Barker, A., Yeoman, A., Cooper, J., Armstrong, C., Fenton, R., Lonsdale, R. & Spink, S. (2003). Critical incident technique and explicitation interviewing in studies of information behavior. Library and Information Science Research, 25(1), 63-88. Sponsorship: JISC (for JUSTEIS element)

Imaging as a technique for assessment and control in the field

C.R. Bull, R. Zwiggelaar and J.V. Stafford, 'Imaging as a technique for assessment and control in the field', Aspects of Applied Biology 43, 197-204 (1995)